3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole

C51H33NOS — CID 118098947

IUPAC3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C51H33NOS/c1-51(2)42-24-23-38-36-14-7-9-18-47(36)54-50(38)48(42)39-22-21-33(29-43(39)51)52-44-25-19-31(30-11-4-3-5-12-30)27-40(44)41-28-32(20-26-45(41)52)34-15-10-16-37-35-13-6-8-17-46(35)53-49(34)37/h3-29H,1-2H3
InChIKeyLSBHUUCTBKKPSP-UHFFFAOYSA-N
MW707.90 g/mol
LogP14.69
Rot. Bonds3

About 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole

3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole (PubChem CID 118098947) has the molecular formula C51H33NOS and a molecular weight of 707.90 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
PubChem CID118098947
Molecular FormulaC51H33NOS
Molecular Weight707.90 g/mol
Exact Mass707.23
IUPAC Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C51H33NOS/c1-51(2)42-24-23-38-36-14-7-9-18-47(36)54-50(38)48(42)39-22-21-33(29-43(39)51)52-44-25-19-31(30-11-4-3-5-12-30)27-40(44)41-28-32(20-26-45(41)52)34-15-10-16-37-35-13-6-8-17-46(35)53-49(34)37/h3-29H,1-2H3
InChIKeyLSBHUUCTBKKPSP-UHFFFAOYSA-N
XLogP14.69
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole (CID 118098947) is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole.
What is the SMILES notation for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The canonical SMILES for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole is CC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The InChIKey is LSBHUUCTBKKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NOS/c1-51(2)42-24-23-38-36-14-7-9-18-47(36)54-50(38)48(42)39-22-21-33(29-43(39)51)52-44-25-19-31(30-11-4-3-5-12-30)27-40(44)41-28-32(20-26-45(41)52)34-15-10-16-37-35-13-6-8-17-46(35)53-49(34)37/h3-29H,1-2H3.
What are the key properties of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole has a molecular weight of 707.90 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole is sourced from PubChem (CID 118098947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).